Task 38641446

Name JNK1_RE_A14_A06_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1_RE-2-6-RND3338_2
Workunit 31585836
Created 2 May 2026, 16:53:50 UTC
Sent 2 May 2026, 16:54:01 UTC
Report deadline 7 May 2026, 16:54:01 UTC
Received 3 May 2026, 1:18:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 8 hours 21 min 44 sec
CPU time 8 hours 13 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.50 MB
Peak swap size 6.86 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:56:14 (9484): wrapper (7.9.26016): starting
17:56:14 (9484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
17:56:15 (9484): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:56:15 (9484): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
02:16:51 (9484): C:/Windows/system32/cmd.exe exited; CPU time 29586.218750
02:16:51 (9484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 369668837 bytes.
Dumping objects ->
{3835307} normal block at 0x000002020DFE8F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000002020C4C4B80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000002020C4C4800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x000002020C4C4790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x000002020C4C49C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x000002020DFF4F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002020E00E730, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835218} normal block at 0x000002020C4BD120, 8 bytes long.
 Data: <  z     > 00 00 7A 0C 02 02 00 00 
{3834571} normal block at 0x000002020E00EC00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002020C4BD530, 8 bytes long.
 Data: < &#214;J     > 20 D6 4A 0C 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002020C4B0B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002020C4B1F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002020C4C5C20, 16 bytes long.
 Data: <&#168;eL             > A8 65 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002020C4C5BD0, 16 bytes long.
 Data: < eL             > 80 65 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002020C4C0B90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002020C4C5590, 16 bytes long.
 Data: <XeL             > 58 65 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002020C4C6030, 16 bytes long.
 Data: <0eL             > 30 65 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002020C4C52C0, 16 bytes long.
 Data: < eL             > 08 65 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002020C4C5B80, 16 bytes long.
 Data: <&#224;dL             > E0 64 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002020C4C4950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002020C4C5B30, 16 bytes long.
 Data: <X K             > 58 06 4B 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002020C4C0B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002020C4C6170, 16 bytes long.
 Data: <0 K             > 30 06 4B 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002020C4C5720, 16 bytes long.
 Data: <  K             > 08 06 4B 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002020C4C5FE0, 16 bytes long.
 Data: <&#224; K             > E0 05 4B 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002020C4C6120, 16 bytes long.
 Data: <&#184; K             > B8 05 4B 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002020C4C5540, 16 bytes long.
 Data: <  K             > 90 05 4B 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002020C4C59A0, 16 bytes long.
 Data: <h K             > 68 05 4B 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002020C4C0890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002020C4C5900, 16 bytes long.
 Data: <@ K             > 40 05 4B 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002020C4B0540, 320 bytes long.
 Data: < YL       L     > 00 59 4C 0C 02 02 00 00 90 08 4C 0C 02 02 00 00 
{274} normal block at 0x000002020C4C60D0, 16 bytes long.
 Data: <&#192;dL             > C0 64 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002020C4C5F90, 16 bytes long.
 Data: < dL             > 98 64 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002020C4C0BF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002020C4C5360, 16 bytes long.
 Data: <pdL             > 70 64 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002020C4C0830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002020C4C5950, 16 bytes long.
 Data: <&#184;cL             > B8 63 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002020C4C5AE0, 16 bytes long.
 Data: < cL             > 90 63 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002020C4C54F0, 16 bytes long.
 Data: <hcL             > 68 63 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002020C4C5E00, 16 bytes long.
 Data: <@cL             > 40 63 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002020C4C5860, 16 bytes long.
 Data: < cL             > 18 63 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002020C4C5680, 16 bytes long.
 Data: <&#240;bL             > F0 62 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002020C4C59F0, 16 bytes long.
 Data: <&#176;FL             > B0 46 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002020C4C46B0, 40 bytes long.
 Data: <&#240;YL      O&#255;     > F0 59 4C 0C 02 02 00 00 80 4F FF 0D 02 02 00 00 
{260} normal block at 0x000002020C4C58B0, 16 bytes long.
 Data: <&#208;bL             > D0 62 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002020C4C56D0, 16 bytes long.
 Data: <&#168;bL             > A8 62 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002020C4C0DD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002020C4C5DB0, 16 bytes long.
 Data: < bL             > 80 62 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002020C4C6280, 992 bytes long.
 Data: <&#176;]L     &#208; L     > B0 5D 4C 0C 02 02 00 00 D0 0D 4C 0C 02 02 00 00 
{92} normal block at 0x000002020C4C0FB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002020C4BD710, 16 bytes long.
 Data: <&#192; L             > C0 05 4C 0C 02 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002020C4C05C0, 40 bytes long.
 Data: < &#215;K     &#176; L     > 10 D7 4B 0C 02 02 00 00 B0 0F 4C 0C 02 02 00 00 
{69} normal block at 0x000002020C4BDBC0, 16 bytes long.
 Data: < &#234;&#220; &#247;           > 80 EA DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002020C4BDD50, 16 bytes long.
 Data: <@&#233;&#220; &#247;           > 40 E9 DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002020C4BD850, 16 bytes long.
 Data: <&#248;W&#217; &#247;           > F8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002020C4BCFE0, 16 bytes long.
 Data: <&#216;W&#217; &#247;           > D8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002020C4BDD00, 16 bytes long.
 Data: <P &#217; &#247;           > 50 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002020C4BD170, 16 bytes long.
 Data: <0 &#217; &#247;           > 30 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002020C4BD670, 16 bytes long.
 Data: <&#224; &#217; &#247;           > E0 02 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002020C4BD620, 16 bytes long.
 Data: <  &#217; &#247;           > 10 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002020C4BD4E0, 16 bytes long.
 Data: <p &#217; &#247;           > 70 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002020C4BD990, 16 bytes long.
 Data: < &#192;&#215; &#247;           > 18 C0 D7 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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